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Compound Detail

CHEMBL101588

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O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101588
Phase Preclinical
Structure Type MOL
InChI Key XMPKUEYZNYMSHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
1.74
ALogP
9
HBA
2
HBD
119.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N8O2
MW 466.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.96

Activity Summary

Ki 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 16.0 nM 7.8 Inhibitory potency against human thrombin 15163182

Literature References

PubMed DOI Target Context # Activities
15163182 10.1021/jm030303e Prothrombin 1
15163182 10.1021/jm030303e NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine